7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one

C28H36N4O3 — CID 139467554

IUPAC7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC3)CC1
InChIInChI=1S/C28H36N4O3/c1-20(33)31-14-10-24(11-15-31)29-25-7-6-22-9-13-32(28(35)27(22)16-25)19-26(34)18-30-12-8-21-4-2-3-5-23(21)17-30/h2-7,16,24,26,29,34H,8-15,17-19H2,1H3/t26-/m1/s1
InChIKeyZGYGJQUHLDOYKY-AREMUKBSSA-N
MW476.62 g/mol
LogP2.53
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one

7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 139467554) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
PubChem CID139467554
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC3)CC1
InChIInChI=1S/C28H36N4O3/c1-20(33)31-14-10-24(11-15-31)29-25-7-6-22-9-13-32(28(35)27(22)16-25)19-26(34)18-30-12-8-21-4-2-3-5-23(21)17-30/h2-7,16,24,26,29,34H,8-15,17-19H2,1H3/t26-/m1/s1
InChIKeyZGYGJQUHLDOYKY-AREMUKBSSA-N
XLogP2.53
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((tetrahydro-2H-pyran-4-yl)amino)benzamide
CID 90241843
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CID 53900460
3-[2-(hydroxymethyl)-1-piperidyl]-N-[6-[3-[2-(hydroxymethyl)-1-piperidyl]propanoylamino]-9,10-dioxo-2-anthryl]propanamide
CID 374317
CID 138454790
CID 138454790
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 141534141
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide
CID 147432600
3-(4-methylmorpholin-4-ium-4-yl)-N-[7-[3-(4-methylmorpholin-4-ium-4-yl)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
CID 10509578
2-[2-(4-Phenylpiperazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772065
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 71521075
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(3-methylpiperazin-1-yl)benzamide
CID 71521076
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]benzamide
CID 71521171
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 71521282

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one (CID 139467554) is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one is CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC3)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZGYGJQUHLDOYKY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20(33)31-14-10-24(11-15-31)29-25-7-6-22-9-13-32(28(35)27(22)16-25)19-26(34)18-30-12-8-21-4-2-3-5-23(21)17-30/h2-7,16,24,26,29,34H,8-15,17-19H2,1H3/t26-/m1/s1.
What are the key properties of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 476.62 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 139467554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).